3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide

C12H13N3O2S — CID 55128079

IUPAC3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCC1CC(=O)N(Cc2cccnc2C(N)=S)C1=O
InChIInChI=1S/C12H13N3O2S/c1-7-5-9(16)15(12(7)17)6-8-3-2-4-14-10(8)11(13)18/h2-4,7H,5-6H2,1H3,(H2,13,18)
InChIKeyRAAZRAMIRXJNSQ-UHFFFAOYSA-N
MW263.32 g/mol
LogP0.61
Rot. Bonds3

About 3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide

3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide (PubChem CID 55128079) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
PubChem CID55128079
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide
SMILESCC1CC(=O)N(Cc2cccnc2C(N)=S)C1=O
InChIInChI=1S/C12H13N3O2S/c1-7-5-9(16)15(12(7)17)6-8-3-2-4-14-10(8)11(13)18/h2-4,7H,5-6H2,1H3,(H2,13,18)
InChIKeyRAAZRAMIRXJNSQ-UHFFFAOYSA-N
XLogP0.61
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide (CID 55128079) is 3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide is CC1CC(=O)N(Cc2cccnc2C(N)=S)C1=O.
What is the InChIKey of 3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide?
The InChIKey is RAAZRAMIRXJNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-7-5-9(16)15(12(7)17)6-8-3-2-4-14-10(8)11(13)18/h2-4,7H,5-6H2,1H3,(H2,13,18).
What are the key properties of 3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide?
3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide has a molecular weight of 263.32 g/mol, XLogP of 0.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 55128079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).